N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-ethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 329083
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1([nH]nc(c1)CC)C(=O)NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H26N6O2/c1-2-14-10-17(22-21-14)18(26)20-11-15-9-16-12-24(7-4-8-25(16)23-15)19(27)13-5-3-6-13/h9-10,13H,2-8,11-12H2,1H3,(H,20,26)(H,21,22)
• InChIKey: AVUJXEZPVVBPGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-ethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-ethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.807863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5383683
• LogD (pH = 7.4): 0.53689516
• Log P: 0.53855026
• Molar Refractivity: 113.3982 cm^3
• Polarizability: 38.18793 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.13
• LOG S: -3.1
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5